Stability trends ofMAXphases from first principles

M. Dahlqvist, B. Alling, J. Rosén
2010 Physical Review B  
We have developed a systematic method to investigate the phase stability of M n+1 AX n phases, here applied for M = Sc, Ti, V, Cr, or Mn, A = Al, and X = C or N. Through a linear optimization procedure including all known competing phases, we identify the set of most competitive phases for n =1-3 in each system. Our calculations completely reproduce experimental occurrences of stable MAX phases. We also identify and suggest an explanation for the trend in stability as the transition metal is
more » ... nsition metal is changed across the 3d series for both carbon-and nitrogen-based systems. Based on our results, the method can be used to predict stability of potentially existing undiscovered phases.
doi:10.1103/physrevb.81.220102 fatcat:nyaqybpda5fgzgwxk6azw4qxhm